1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione

C20H27N3O3 — CID 108961236

IUPAC1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C20H27N3O3/c1-15(24)21-11-13-22(14-12-21)18(25)20(2,3)19(26)23-10-6-8-16-7-4-5-9-17(16)23/h4-5,7,9H,6,8,10-14H2,1-3H3
InChIKeyDTXDFKXTPGPCLJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.68
Rot. Bonds2

About 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione

1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione (PubChem CID 108961236) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione
PubChem CID108961236
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C20H27N3O3/c1-15(24)21-11-13-22(14-12-21)18(25)20(2,3)19(26)23-10-6-8-16-7-4-5-9-17(16)23/h4-5,7,9H,6,8,10-14H2,1-3H3
InChIKeyDTXDFKXTPGPCLJ-UHFFFAOYSA-N
XLogP1.68
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-N-(2-methylpropyl)-3-oxopropanamide
CID 108958049
N-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108962699
N-butyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108957855
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)piperazin-1-yl]ethanone
CID 110865632
N-[4-(diethylamino)phenyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108967767
4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperazine-1-carbaldehyde
CID 108988608
1-[4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109084967
N-(2,5-dichlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108967778
2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 108505624
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108967751
3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-3-oxopropanamide
CID 108960416

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione (CID 108961236) is 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione is CC(=O)N1CCN(C(=O)C(C)(C)C(=O)N2CCCc3ccccc32)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione?
The InChIKey is DTXDFKXTPGPCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15(24)21-11-13-22(14-12-21)18(25)20(2,3)19(26)23-10-6-8-16-7-4-5-9-17(16)23/h4-5,7,9H,6,8,10-14H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione?
1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione has a molecular weight of 357.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropane-1,3-dione is sourced from PubChem (CID 108961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).